(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H28F3N5O6S — CID 123663397

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123663397) has the molecular formula C23H28F3N5O6S and a molecular weight of 559.57 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123663397
• Molecular Formula: C23H28F3N5O6S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.17
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NCC1CN(S(=O)(=O)c2cn(C3CC3)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C23H28F3N5O6S/c1-13-20(12-30(29-13)16-6-7-16)38(34,35)31-11-17(10-27-14(2)32)36-19-8-5-15(9-18(19)31)28-21(33)37-22(3,4)23(24,25)26/h5,8-9,12,16-17H,6-7,10-11H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: WZDLOVQAPSQJKJ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123663397) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(S(=O)(=O)c2cn(C3CC3)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is WZDLOVQAPSQJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O6S/c1-13-20(12-30(29-13)16-6-7-16)38(34,35)31-11-17(10-27-14(2)32)36-19-8-5-15(9-18(19)31)28-21(33)37-22(3,4)23(24,25)26/h5,8-9,12,16-17H,6-7,10-11H2,1-4H3,(H,27,32)(H,28,33).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 559.57 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123663397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).